GENERAL INFO

Title: 000125410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -902.527560555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4477 0.3333 -3.6932 5.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9520 -121.3885 -126.8047 -2.4946 0.3492 -5.5603

JOB |

Energies

Energy Value Units
SCF Done: -902.527415541 Eh
Zero-point correction 0.347483 Eh
Thermal correction to Energy 0.367936 Eh
Thermal correction to Enthalpy 0.368880 Eh
Thermal correction to Gibbs Free Energy 0.294304 Eh
Sum of electronic and zero-point Energies -902.179932 Eh
Sum of electronic and thermal Energies -902.159480 Eh
Sum of electronic and thermal Enthalpies -902.158536 Eh
Sum of electronic and thermal Free Energies -902.233112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3248 -0.6679 -3.7931 5.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4901 -119.1622 -129.0077 0.6690 -1.8071 3.8758

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